基于液相色谱-质谱联用的代谢组学研究中代谢物的结构鉴定进展

基于液相色谱-质谱联用的代谢组学技术因其高效分离能力和高灵敏检测能力已成为生命科学研究的重要手段，但由于缺乏有效的通用标准谱图库，检测到的大量代谢物的结构难以鉴定。这制约了代谢组学覆盖度的提高和生物标志物的发现，造成化学和生物信息的严重丢失，成为代谢组学发展的主要技术瓶颈。随着质谱仪器及计算机技术的进步，基于大气压电离质谱（API-MS）的代谢物结构鉴定技术飞速发展，本文从质谱仪器、代谢物分子结构式判别、数据库及谱图检索以及计算机辅助谱图解析等方面，对代谢物结构鉴定的最新进展进行了综述。

Advances of metabolite identification in liquid chromatography-mass spectrometry based metabolomics

Liquid chromatography-mass spectrometry (LC-MS) based metabolomics has become an important approach in life science research due to its powerful separation and high sensitivity detection. However, because of the lack of an effective mass spectra library for metabolite identification, a vast amount of detected metabolites are unable to be identified. The improvement of the metabolite coverage and the discovery of biomarkers are harmed, leading to the severe loss of chemical and biological information. The metabolite identification has become a major bottleneck in metabolomics studies. This review describes recent advances of metabolite identification based on atmospheric pressure ionization (API)-MS data. In particular, it focuses on the advances in mass spectrometer instruments, assignment of elemental compositions, database and spectral search, computer-aided spectral interpretation, etc.